N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(4-methylpiperazin-1-yl)propanamide

• ChemBase ID: 542338
• Molecular Formular: C23H37FN4O
• Molecular Mass: 404.5644832
• Monoisotopic Mass: 404.29514004
• SMILES: C(=O)(CCN1CCN(CC1)C)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C23H37FN4O/c1-25-14-16-28(17-15-25)13-9-23(29)26(2)19-21-7-11-27(12-8-21)10-6-20-4-3-5-22(24)18-20/h3-5,18,21H,6-17,19H2,1-2H3
• InChIKey: UDDKNDYZLCUVRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(4-methylpiperazin-1-yl)propanamide
• IUPAC Traditional name: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(4-methylpiperazin-1-yl)propanamide
• Synonyms: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(4-methyl-1-piperazinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.8757505
• LogD (pH = 7.4): -0.4134852
• Log P: 2.0359378
• Molar Refractivity: 118.2909 cm^3
• Polarizability: 45.53778 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -0.88
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 8